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ASINEX-ZINC04088131

 MMsINC code: MMs00302383
Type: Neutral
Formula: C15H19N3O5
SMILES:   O1CCN(CC1)c1cc(N2CCOCC2)c([N+](=O)[O-])cc1C=O
InChI:   InChI=1/C15H19N3O5/c19-11-12-9-15(18(20)21)14(17-3-7-23-8-4-17)10-13(12)16-1-5-22-6-2-16/h9-11H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.333 g/mol  logS: -2.619  SlogP: 1.0805  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156225  Sterimol/B1: 3.05998  Sterimol/B2: 3.54746  Sterimol/B3: 3.62297
  Sterimol/B4: 6.8689  Sterimol/L: 12.3926 
 
 Surface and Volume Properties
  Accessible surface: 524.617  Positive charged surface: 389.11  Negative charged surface: 135.507  Volume: 288.5
  Hydrophobic surface: 352.247  Hydrophilic surface: 172.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.